3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C52H37F6IN12O — CID 159876066

About 3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159876066) has the molecular formula C52H37F6IN12O and a molecular weight of 1086.84 g/mol. Its IUPAC name is 3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 159876066
• Molecular Formula: C52H37F6IN12O
• Molecular Weight: 1086.84 g/mol
• Exact Mass: 1086.22
• IUPAC Name: 3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)c(-c3ccccc3C(F)(F)F)nc12.Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)c(-c3ccccc3C(F)(F)F)nc12
• InChI: InChI=1S/C29H21F3N6O.C23H16F3IN6/c1-16-6-4-7-17-12-19(25(36-24(16)17)21-10-2-3-11-22(21)29(30,31)32)14-38-28-23(27(33)34-15-35-28)26(37-38)18-8-5-9-20(39)13-18;1-12-5-4-6-13-9-14(10-33-22-17(20(27)32-33)21(28)29-11-30-22)19(31-18(12)13)15-7-2-3-8-16(15)23(24,25)26/h2-13,15,39H,14H2,1H3,(H2,33,34,35);2-9,11H,10H2,1H3,(H2,28,29,30)
• InChIKey: NSXPPOPREQVLRB-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 185.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.84
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 159876066) is 3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)c(-c3ccccc3C(F)(F)F)nc12.Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)c(-c3ccccc3C(F)(F)F)nc12.

What is the InChIKey of 3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is NSXPPOPREQVLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O.C23H16F3IN6/c1-16-6-4-7-17-12-19(25(36-24(16)17)21-10-2-3-11-22(21)29(30,31)32)14-38-28-23(27(33)34-15-35-28)26(37-38)18-8-5-9-20(39)13-18;1-12-5-4-6-13-9-14(10-33-22-17(20(27)32-33)21(28)29-11-30-22)19(31-18(12)13)15-7-2-3-8-16(15)23(24,25)26/h2-13,15,39H,14H2,1H3,(H2,33,34,35);2-9,11H,10H2,1H3,(H2,28,29,30).

What are the key properties of 3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1086.84 g/mol, XLogP of 11.98, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-iodo-1-[[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159876066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).